Np mrd loader

Showing NP-Card for Ethyl gallate 3-sulfate (NP0334502)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 23:56:52 UTC
Updated at2024-09-09 23:56:52 UTC
NP-MRD IDNP0334502
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl gallate 3-sulfate
DescriptionNULL
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334502 (Ethyl gallate 3-sulfate)


  Mrv1652310111916502D          

 18 18  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
M  END
Download

3D MOL for NP0334502 (Ethyl gallate 3-sulfate)

Download
3D SDF for NP0334502 (Ethyl gallate 3-sulfate)

  Mrv1652310111916502D          

 18 18  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O8S/c1-2-16-9(12)5-3-6(10)8(11)7(4-5)17-18(13,14)15/h3-4,10-11H,2H2,1H3,(H,13,14,15)

> <INCHI_KEY>
JRHRIYQMDUZNBA-UHFFFAOYSA-N

> <FORMULA>
C9H10O8S

> <MOLECULAR_WEIGHT>
278.23

> <EXACT_MASS>
278.009638456

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.2108886559965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
1.5975214233333335

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.741675594097376

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5495224033295196

> <JCHEM_PKA_STRONGEST_BASIC>
-4.836549156007174

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
58.766400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334502 (Ethyl gallate 3-sulfate)
Download
PDB for NP0334502 (Ethyl gallate 3-sulfate)
HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1   16                                                       
CONECT    3    5    6                                                       
CONECT    4    5    7                                                       
CONECT    5    3    4    9                                                  
CONECT    6    3    8   10                                                  
CONECT    7    4    8   17                                                  
CONECT    8    6    7   11                                                  
CONECT    9    5   12   16                                                  
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13   18                                                            
CONECT   14   18                                                            
CONECT   15   18                                                            
CONECT   16    2    9                                                       
CONECT   17    7   18                                                       
CONECT   18   13   14   15   17                                             
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

Download
3D PDB for NP0334502 (Ethyl gallate 3-sulfate)
Download
SMILES for NP0334502 (Ethyl gallate 3-sulfate)
CCOC(=O)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1
Download
INCHI for NP0334502 (Ethyl gallate 3-sulfate)
InChI=1S/C9H10O8S/c1-2-16-9(12)5-3-6(10)8(11)7(4-5)17-18(13,14)15/h3-4,10-11H,2H2,1H3,(H,13,14,15)
Download
View in JSmol
Synonyms
ValueSource
Ethyl gallate 3-sulphateGenerator
Ethyl gallic acid 3-sulfuric acidGenerator
Ethyl gallic acid 3-sulphuric acidGenerator
[5-(Ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonateGenerator
[5-(Ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulphonateGenerator
[5-(Ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulphonic acidGenerator
Ethyl gallate 3-sulfateHMDB
Ethyl gallate monosulfateHMDB
Ethyl gallate monosulphateHMDB
Ethyl gallate sulfateHMDB
Ethyl gallate sulphateHMDB
Ethylgallate 3-sulfateHMDB
Ethylgallate 3-sulphateHMDB
Ethylgallate monosulfateHMDB
Ethylgallate monosulphateHMDB
Ethylgallate sulfateHMDB
Ethylgallate sulphateHMDB
Chemical FormulaC9H10O8S
Average Mass278.2300 Da
Monoisotopic Mass278.00964 Da
IUPAC Name[5-(ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonic acid
Traditional Name[5-(ethoxycarbonyl)-2,3-dihydroxyphenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1
InChI Identifier
InChI=1S/C9H10O8S/c1-2-16-9(12)5-3-6(10)8(11)7(4-5)17-18(13,14)15/h3-4,10-11H,2H2,1H3,(H,13,14,15)
InChI KeyJRHRIYQMDUZNBA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.22ALOGPS
logP1.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.77 m³·mol⁻¹ChemAxon
Polarizability24.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240516  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093708  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available